1-[2-(4-methoxyphenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 428703
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(ncs2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C22H29N3O3S/c1-16-20(29-15-24-16)4-3-12-23-22(27)18-7-10-21(26)25(14-18)13-11-17-5-8-19(28-2)9-6-17/h5-6,8-9,15,18H,3-4,7,10-14H2,1-2H3,(H,23,27)
• InChIKey: NJMSKBBOOHAIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.375476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.119453
• LogD (pH = 7.4): 2.119785
• Log P: 2.1197894
• 摩尔折射率: 114.0978 cm^3
• 极化性: 43.93463 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.2
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8